methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate

C22H26N2O4 — CID 146319528

IUPACmethyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2CC[C@@]3(OC)CCC(=O)C[C@H]3N12
InChIInChI=1S/C22H26N2O4/c1-27-21(26)18-12-15-14-5-3-4-6-16(14)23-20(15)17-8-10-22(28-2)9-7-13(25)11-19(22)24(17)18/h3-6,17-19,23H,7-12H2,1-2H3/t17-,18+,19+,22-/m0/s1
InChIKeyYMJKDXDSTNOWQD-JYLXEMOASA-N
MW382.46 g/mol
LogP2.91
Rot. Bonds2

About methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate

methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate (PubChem CID 146319528) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
PubChem CID146319528
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2CC[C@@]3(OC)CCC(=O)C[C@H]3N12
InChIInChI=1S/C22H26N2O4/c1-27-21(26)18-12-15-14-5-3-4-6-16(14)23-20(15)17-8-10-22(28-2)9-7-13(25)11-19(22)24(17)18/h3-6,17-19,23H,7-12H2,1-2H3/t17-,18+,19+,22-/m0/s1
InChIKeyYMJKDXDSTNOWQD-JYLXEMOASA-N
XLogP2.91
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate with MolForge

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Related Compounds

methyl (4S,6S,12bR)-2-oxo-4-propan-2-yl-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylate
CID 15011796
methyl 19-methyl-16-oxo-20-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8,17-pentaene-12-carboxylate
CID 146319551
methyl (3S,3'aR,5'aS,9'aS)-5'a-methoxy-2,8'-dioxospiro[1H-indole-3,3'-2,3a,4,5,6,7,9,9a-octahydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 177097880
methyl 1-methyl-2-oxido-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 141093610
methyl (1S,12S,15S,20R)-20-methyl-14-oxo-3,13,19-triazapentacyclo[11.8.0.02,10.04,9.015,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate
CID 10429044
methyl (2R,4S,6S,12bR)-4-phenyl-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389838
methyl (2R,4S,6S,12bR)-4-(4-fluorophenyl)-2-(2-hydroxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389956
methyl (2S,4S,6S,12bR)-4-(4-fluorophenyl)-2-(thiophen-2-ylmethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 28991371
methyl (2R,4S,6S,12bR)-4-(4-chloro-3-fluorophenyl)-2-(cyclopropylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389928
methyl 4-(2-fluorophenyl)-2-(2,2,2-trifluoroethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 74451138
methyl (2S,4S,6S,12bR)-4-(2-fluorophenyl)-2-(2-methoxyethylamino)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 25389654
methyl (1S,3S)-2-methyl-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 101158505

Frequently Asked Questions

What is the IUPAC name of methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate?
The IUPAC name of methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate (CID 146319528) is methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate.
What is the SMILES notation for methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate?
The canonical SMILES for methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2CC[C@@]3(OC)CCC(=O)C[C@H]3N12.
What is the InChIKey of methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate?
The InChIKey is YMJKDXDSTNOWQD-JYLXEMOASA-N. The full InChI is InChI=1S/C22H26N2O4/c1-27-21(26)18-12-15-14-5-3-4-6-16(14)23-20(15)17-8-10-22(28-2)9-7-13(25)11-19(22)24(17)18/h3-6,17-19,23H,7-12H2,1-2H3/t17-,18+,19+,22-/m0/s1.
What are the key properties of methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate?
methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,12R,14R,19R)-19-methoxy-16-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-12-carboxylate is sourced from PubChem (CID 146319528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).